Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.039
Alexey A. Zharikov , Elena A. Zezina , Anastasia V. Bolshakova , Andrey V. Sybachin , Alexander S. Pozdnyakov , Vladimir I. Feldman , Alexey A. Zezin
Irradiation of an aqueous ethanol solution of poly(1-vinylimidazole) containing AuIII ions with X-rays leads to the generation of gold nanoparticles (AuNPs) with an average size determined by the pH value of the medium. The results obtained demonstrate a prominent example of the formation of stable ultrasmall AuNPs (<2 nm) at neutral pH.
{"title":"Effect of pH on radiation-induced synthesis of gold nanoparticles in solutions of poly(1-vinylimidazole)–AuIII complexes","authors":"Alexey A. Zharikov , Elena A. Zezina , Anastasia V. Bolshakova , Andrey V. Sybachin , Alexander S. Pozdnyakov , Vladimir I. Feldman , Alexey A. Zezin","doi":"10.1016/j.mencom.2024.10.039","DOIUrl":"10.1016/j.mencom.2024.10.039","url":null,"abstract":"<div><div>Irradiation of an aqueous ethanol solution of poly(1-vinylimidazole) containing Au<sup>III</sup> ions with X-rays leads to the generation of gold nanoparticles (AuNPs) with an average size determined by the pH value of the medium. The results obtained demonstrate a prominent example of the formation of stable ultrasmall AuNPs (<2 nm) at neutral pH.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 893-895"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.012
Anastasia V. Orlova , Diana S. Polyakova , Alexander I. Dalinger , Vladislava Yu. Kozhevnikova , Elizaveta V. Lider , Sergey Z. Vatsadze , Valentina V. Utochnikova
A novel material based on europium and terbium complexes with a bispidine-substituted benzoate anion for luminescent thermometry in the physiological temperature range was obtained. The obtained complexes demonstrated intense visible luminescence with quantum yields up to 75%, high water solubility, and high luminescence sensitivity toward temperature (Sr = 2.1% K–1).
{"title":"Water-soluble lanthanide complexes with bispidine-substituted benzoic acid for luminescent thermometry in a physiological range","authors":"Anastasia V. Orlova , Diana S. Polyakova , Alexander I. Dalinger , Vladislava Yu. Kozhevnikova , Elizaveta V. Lider , Sergey Z. Vatsadze , Valentina V. Utochnikova","doi":"10.1016/j.mencom.2024.10.012","DOIUrl":"10.1016/j.mencom.2024.10.012","url":null,"abstract":"<div><div>A novel material based on europium and terbium complexes with a bispidine-substituted benzoate anion for luminescent thermometry in the physiological temperature range was obtained. The obtained complexes demonstrated intense visible luminescence with quantum yields up to 75%, high water solubility, and high luminescence sensitivity toward temperature (<em>S</em><sub>r</sub> = 2.1% K<sup>–1</sup>).</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 805-807"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.035
Valery A. Dyatlov , Tatiana S. Seregina , Igor A. Derevnin , Efrem G. Krivoborodov , Anna A. Belyaeva , Anna B. Malashicheva , Alexander V. Dyatlov
The first comb-like cyanoacrylic copolymer was synthesized by anionic polymerization of ethyl 2-cyanoacrylate in an aqueous solution of dextran of Mw = 50 ± 5 kDa. The copolymer was explored by NMR and Fourier IR spectroscopy, as well as by MALDI-TOF mass-spectrometry methods. It contains up to 10 cyanoacrylate units grafted to anhydroglucose cycles of dextran main chain, multi- substituted glycose units were not detected.
{"title":"First comb-like copolymer of poly(ethyl 2-cyanoacrylate) grafted as a side-chain to dextran","authors":"Valery A. Dyatlov , Tatiana S. Seregina , Igor A. Derevnin , Efrem G. Krivoborodov , Anna A. Belyaeva , Anna B. Malashicheva , Alexander V. Dyatlov","doi":"10.1016/j.mencom.2024.10.035","DOIUrl":"10.1016/j.mencom.2024.10.035","url":null,"abstract":"<div><div>The first comb-like cyanoacrylic copolymer was synthesized by anionic polymerization of ethyl 2-cyanoacrylate in an aqueous solution of dextran of <em>M</em><sub>w</sub> = 50 ± 5 kDa. The copolymer was explored by NMR and Fourier IR spectroscopy, as well as by MALDI-TOF mass-spectrometry methods. It contains up to 10 cyanoacrylate units grafted to anhydroglucose cycles of dextran main chain, multi- substituted glycose units were not detected.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 881-883"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.043
Nata I. Matskevich , Danil V. Kochelakov , Dmitrii A. Samoshkin , Sergei V. Stankus , Anna N. Semerikova , Mariya Yu. Rozhina , Olga I. Anyfrieva
The Cs2MoO4 single crystal grown by the Czochralski method was characterized using X-ray diffraction analysis and its heat capacity was measured by differential scanning calorimetry in the temperature range of 319–900 K. It was found that the single crystal undergoes a phase transition at a temperature of 842 K, therefore it is promising for applications in the temperature range of 319–842 K.
{"title":"Heat capacity and phase transformation of cesium monomolybdate","authors":"Nata I. Matskevich , Danil V. Kochelakov , Dmitrii A. Samoshkin , Sergei V. Stankus , Anna N. Semerikova , Mariya Yu. Rozhina , Olga I. Anyfrieva","doi":"10.1016/j.mencom.2024.10.043","DOIUrl":"10.1016/j.mencom.2024.10.043","url":null,"abstract":"<div><div>The Cs<sub>2</sub>MoO<sub>4</sub> single crystal grown by the Czochralski method was characterized using X-ray diffraction analysis and its heat capacity was measured by differential scanning calorimetry in the temperature range of 319–900 K. It was found that the single crystal undergoes a phase transition at a temperature of 842 K, therefore it is promising for applications in the temperature range of 319–842 K.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 905-907"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.018
Anastasia V. Orlova , Yiming Yin , Valentine S. Petrov , Pavel S. Lemport , Vladislava Yu. Kozhevnikova , Valentine G. Nenajdenko , Valentina V. Utochnikova
The first bifunctional materials for simultaneous catalysis and temperature measurements were obtained based on europium and ytterbium complexes with (4,7-dichloro-1,10- phenanthroline-2,9-diyl)bis(pyrrolidin-1-ylmethanone). The complexes demonstrated intense visible and NIR luminescence, the ability to homogeneously catalyze the Henry reaction, and high luminescence sensitivity to temperature (Sr = 1.7% K−1).
{"title":"Lanthanide complexes with (4,7-dichloro-1,10-phenanthroline-2,9-diyl)bis(pyrrolidin-1-ylmethanone): bifunctional materials for homogeneous catalysis and luminescent thermometry","authors":"Anastasia V. Orlova , Yiming Yin , Valentine S. Petrov , Pavel S. Lemport , Vladislava Yu. Kozhevnikova , Valentine G. Nenajdenko , Valentina V. Utochnikova","doi":"10.1016/j.mencom.2024.10.018","DOIUrl":"10.1016/j.mencom.2024.10.018","url":null,"abstract":"<div><div>The first bifunctional materials for simultaneous catalysis and temperature measurements were obtained based on europium and ytterbium complexes with (4,7-dichloro-1,10- phenanthroline-2,9-diyl)bis(pyrrolidin-1-ylmethanone). The complexes demonstrated intense visible and NIR luminescence, the ability to homogeneously catalyze the Henry reaction, and high luminescence sensitivity to temperature (<em>S</em><sub>r</sub> = 1.7% K<sup>−1</sup>).</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 825-827"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743827","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.024
Nikita A. Emelianov , Victoria V. Ozerova , Anastasia A. Bizyaeva , Mikhail S. Leshchev , Pavel A. Troshin
The impact of different electron transport layers (ETLs) based on fullerene derivatives, such as the well-known PC61BM and promising 3-pyridyl-substituted pyrrolidino[60]fullerene (PYF-30), on the electric field-induced degradation of inverted perovskite solar cells has been demonstrated. Devices assembled using PYF-30 and PC61BM deposited from deuterated chloroform exhibit significantly higher stability compared to PC61BM films deposited from chlorobenzene. The main reason for the decrease in the efficiency of the device during aging is the formation of pinhole-type defects in the ETL caused by the agglomeration of molecules of fullerene derivatives.
{"title":"Impact of electron transport layer uniformity on field-induced degradation of inverted perovskite solar cells","authors":"Nikita A. Emelianov , Victoria V. Ozerova , Anastasia A. Bizyaeva , Mikhail S. Leshchev , Pavel A. Troshin","doi":"10.1016/j.mencom.2024.10.024","DOIUrl":"10.1016/j.mencom.2024.10.024","url":null,"abstract":"<div><div>The impact of different electron transport layers (ETLs) based on fullerene derivatives, such as the well-known PC<sub>61</sub>BM and promising 3-pyridyl-substituted pyrrolidino[60]fullerene (PYF-30), on the electric field-induced degradation of inverted perovskite solar cells has been demonstrated. Devices assembled using PYF-30 and PC<sub>61</sub>BM deposited from deuterated chloroform exhibit significantly higher stability compared to PC<sub>61</sub>BM films deposited from chlorobenzene. The main reason for the decrease in the efficiency of the device during aging is the formation of pinhole-type defects in the ETL caused by the agglomeration of molecules of fullerene derivatives.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 844-846"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.009
Vitaliy O. Ryabov , Vladimir A. Andryushchenko , Dmitriy S. Gluzdov
Molecular dynamics simulation of carbon vapor deposition on Ni substrate in the temperature range from 300 to 1750 K was performed. It was found that at temperatures below 1000 K, ordered carbon structures are most actively formed in the gas phase. At temperatures of 1000–1500 K, carbon rings are formed near the surface of the Ni substrate, and close to the melting temperature, no structures are observed.
{"title":"Molecular dynamics simulation of the formation of carbon structures during carbon vapor deposition on Ni substrate","authors":"Vitaliy O. Ryabov , Vladimir A. Andryushchenko , Dmitriy S. Gluzdov","doi":"10.1016/j.mencom.2024.10.009","DOIUrl":"10.1016/j.mencom.2024.10.009","url":null,"abstract":"<div><div>Molecular dynamics simulation of carbon vapor deposition on Ni substrate in the temperature range from 300 to 1750 K was performed. It was found that at temperatures below 1000 K, ordered carbon structures are most actively formed in the gas phase. At temperatures of 1000–1500 K, carbon rings are formed near the surface of the Ni substrate, and close to the melting temperature, no structures are observed.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 795-797"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.042
Andrei A. Gippius , Aleksei V. Tkachev , Eleonora A. Kravchenko , Leonid A. Vaimugin , Liudmila V. Moiseeva , Maria N. Brekhovskikh
The 35Cl nuclear magnetic resonance (NMR) spectroscopy was first used to study the crystallization of erbium-doped fluorochlorozirconate glass in the ZrF4–BaF2–BaCl2–LaF3–AlF3–NaF system. It has been shown that crystallization results in the increasing homogeneity of electronic structure on chlorine atoms and a narrowing of the NMR line. The glass being crystallized, erbium cations are displaced into the fluoride phase.
{"title":"Crystallization behavior of fluorozirconate glasses as monitored by 35Cl NMR","authors":"Andrei A. Gippius , Aleksei V. Tkachev , Eleonora A. Kravchenko , Leonid A. Vaimugin , Liudmila V. Moiseeva , Maria N. Brekhovskikh","doi":"10.1016/j.mencom.2024.10.042","DOIUrl":"10.1016/j.mencom.2024.10.042","url":null,"abstract":"<div><div>The <sup>35</sup>Cl nuclear magnetic resonance (NMR) spectroscopy was first used to study the crystallization of erbium-doped fluorochlorozirconate glass in the ZrF<sub>4</sub>–BaF<sub>2</sub>–BaCl<sub>2</sub>–LaF<sub>3</sub>–AlF<sub>3</sub>–NaF system. It has been shown that crystallization results in the increasing homogeneity of electronic structure on chlorine atoms and a narrowing of the NMR line. The glass being crystallized, erbium cations are displaced into the fluoride phase.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 902-904"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.003
Igor V. Polyakov , Kirill D. Miroshnichenko , Tatiana I. Mulashkina , Alexander A. Moskovsky , Ekaterina I. Marchenko , Maria G. Khrenova
Molecular dynamic simulations using QM/MM potentials are performed for the enzyme–substrate complex of adenosine triphosphate (ATP) with the motor protein myosin. Machine learning methods are applied to a dataset consisting of the geometry parameters of the active site in the enzyme–substrate complex to predict the Laplacian of electron density at the bond critical point of the PG–O3B bond being broken in ATP. Using a gradient boosting machine learning model, a mean absolute error of 0.01 a.u. and an R2 score of 0.99 are achieved, and it is found that the PG–O3B bond length is the most important feature, contributing 2/3, while other geometry features contribute 1/3.
{"title":"Towards accurate machine learning predictions of properties of the P–O bond cleaving in ATP upon enzymatic hydrolysis","authors":"Igor V. Polyakov , Kirill D. Miroshnichenko , Tatiana I. Mulashkina , Alexander A. Moskovsky , Ekaterina I. Marchenko , Maria G. Khrenova","doi":"10.1016/j.mencom.2024.10.003","DOIUrl":"10.1016/j.mencom.2024.10.003","url":null,"abstract":"<div><div>Molecular dynamic simulations using QM/MM potentials are performed for the enzyme–substrate complex of adenosine triphosphate (ATP) with the motor protein myosin. Machine learning methods are applied to a dataset consisting of the geometry parameters of the active site in the enzyme–substrate complex to predict the Laplacian of electron density at the bond critical point of the P<sub>G</sub>–O<sub>3B</sub> bond being broken in ATP. Using a gradient boosting machine learning model, a mean absolute error of 0.01 a.u. and an <em>R</em><sup>2</sup> score of 0.99 are achieved, and it is found that the P<sub>G</sub>–O<sub>3B</sub> bond length is the most important feature, contributing 2/3, while other geometry features contribute 1/3.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 776-779"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743913","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.044
Aleksei K. Sagidullin , Kseniya A. Mustafina , Polina N. Tkacheva
The rates of growth of a hydrate film on the contact surface of an aqueous phase and liquid carbon dioxide were studied. In 0.1% solutions of humic acids, the film growth rate was lower by a factor of approximately 4 than that in pure water and a 0.1% solution of sodium dodecyl sulfate. Possible reasons for the decrease in growth rates are briefly discussed.
{"title":"Reduction in the growth rate of a hydrate film at the interface of liquid CO2 and an aqueous solution of humic acids in comparison with that with pure water and sodium dodecyl sulfate solution","authors":"Aleksei K. Sagidullin , Kseniya A. Mustafina , Polina N. Tkacheva","doi":"10.1016/j.mencom.2024.10.044","DOIUrl":"10.1016/j.mencom.2024.10.044","url":null,"abstract":"<div><div>The rates of growth of a hydrate film on the contact surface of an aqueous phase and liquid carbon dioxide were studied. In 0.1% solutions of humic acids, the film growth rate was lower by a factor of approximately 4 than that in pure water and a 0.1% solution of sodium dodecyl sulfate. Possible reasons for the decrease in growth rates are briefly discussed.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 908-910"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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